GENERAL INFO

Title: 000131840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1453.86317898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 -4.6472 -1.3212 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6798 -175.5244 -173.7258 -4.9358 17.4617 4.9221

JOB |

Energies

Energy Value Units
SCF Done: -1453.86305441 Eh
Zero-point correction 0.440779 Eh
Thermal correction to Energy 0.471387 Eh
Thermal correction to Enthalpy 0.472331 Eh
Thermal correction to Gibbs Free Energy 0.377166 Eh
Sum of electronic and zero-point Energies -1453.422276 Eh
Sum of electronic and thermal Energies -1453.391668 Eh
Sum of electronic and thermal Enthalpies -1453.390723 Eh
Sum of electronic and thermal Free Energies -1453.485888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 -4.7946 -0.5997 4.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9967 -173.1546 -174.9891 -2.5331 18.0711 4.7588

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